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Showing structure for CHEM035706: 12(R)-HPETE
87654153 -OEChem-10101908573D 56 55 0 1 0 0 0 0 0999 V2000 5.9469 0.8200 0.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 -0.0274 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7982 -1.6862 1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 -1.4781 2.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -2.5279 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 -1.9853 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -3.2255 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 -1.3230 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -2.3159 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -1.1212 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -2.0534 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 0.0717 1.0606 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8706 -0.8102 -3.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 0.7914 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 1.9491 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 1.0408 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 0.0361 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 2.6698 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 3.4592 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 1.3184 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 2.7485 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 2.5170 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 2.2447 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 -1.1128 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -1.7036 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -3.2437 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1735 -2.8084 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -1.2502 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -3.6486 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -4.0695 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -0.4881 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 -2.0402 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -1.8620 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.7201 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -0.7542 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -2.5162 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -0.3303 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -1.6279 -4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 -0.0660 -3.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -0.3381 -3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 1.1730 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2494 0.0919 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 1.5665 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 2.6638 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 1.5605 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 -0.3686 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2426 0.7268 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 3.1453 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 4.2405 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 3.9697 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 0.8312 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 2.2794 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 2.0400 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 2.7235 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3703 -0.2413 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9468 -2.4293 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 55 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 87654153 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 104 93 60 42 125 111 23 126 109 81 110 147 53 47 51 134 144 103 9 86 13 14 36 55 141 129 68 92 130 143 91 52 136 79 15 132 11 107 16 64 148 116 96 70 82 46 76 114 29 28 112 140 35 131 106 77 5 97 99 20 127 122 57 115 95 98 63 83 123 146 138 48 89 58 56 90 72 113 4 75 22 84 21 118 71 120 124 2 80 30 142 135 24 128 101 69 27 54 100 74 10 31 145 121 137 62 17 85 78 119 139 61 73 102 6 87 108 34 44 50 133 38 59 3 26 105 94 49 45 41 12 8 40 66 37 25 18 7 43 67 32 39 88 65 117 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.28 10 0.14 11 -0.29 12 0.42 15 0.14 16 -0.29 17 0.06 18 -0.29 19 0.28 2 -0.4 20 -0.15 21 -0.29 22 -0.29 23 -0.15 24 0.66 3 -0.65 33 0.15 36 0.15 4 -0.57 45 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.5 7 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 14 15 17 18 hydrophobe 5 5 6 7 8 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 05397F0900000001 > <PUBCHEM_MMFF94_ENERGY> 7.9568 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 11828532 37 17242471636177153291 12422481 6 18202289069923343895 13402501 40 18337110072934473352 13911882 115 18340206276646715008 14765038 42 17989202672857642488 14950920 106 17679573446286405730 15264996 74 17630296775998994735 20721686 56 18339071584519817887 21197605 99 18338521944601585714 21585482 310 17823155561129422315 338550 245 18410569570664004380 3459 110 18410854369887477079 373842 8 18049448342591564755 444735 79 18408888451217345755 484989 97 18196382421025450542 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 14.1 4.29 2.09 0.85 0.88 1.2 -3.1 -11.31 0.52 1.13 2.52 -1.23 1.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 887.194 > <PUBCHEM_SHAPE_VOLUME> 289.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM035706: 12(R)-HPETE
